(4R)-4-(4-fluorophenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one

C20H19FN5O+ — CID 135797904

IUPAC(4R)-4-(4-fluorophenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one
SMILESCc1ccc(NC2=[NH+][C@H](c3ccc(F)cc3)n3c(nc(C)cc3=O)N2)cc1
InChIInChI=1S/C20H18FN5O/c1-12-3-9-16(10-4-12)23-19-24-18(14-5-7-15(21)8-6-14)26-17(27)11-13(2)22-20(26)25-19/h3-11,18H,1-2H3,(H2,22,23,24,25)/p+1/t18-/m0/s1
InChIKeyJCDKRXVGKVXBJZ-SFHVURJKSA-O
MW364.40 g/mol
LogP1.52
Rot. Bonds2

About (4R)-4-(4-fluorophenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one

(4R)-4-(4-fluorophenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one (PubChem CID 135797904) has the molecular formula C20H19FN5O+ and a molecular weight of 364.40 g/mol. Its IUPAC name is (4R)-4-(4-fluorophenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one.

Molecular Properties

Compound Name(4R)-4-(4-fluorophenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one
PubChem CID135797904
Molecular FormulaC20H19FN5O+
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name(4R)-4-(4-fluorophenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one
SMILESCc1ccc(NC2=[NH+][C@H](c3ccc(F)cc3)n3c(nc(C)cc3=O)N2)cc1
InChIInChI=1S/C20H18FN5O/c1-12-3-9-16(10-4-12)23-19-24-18(14-5-7-15(21)8-6-14)26-17(27)11-13(2)22-20(26)25-19/h3-11,18H,1-2H3,(H2,22,23,24,25)/p+1/t18-/m0/s1
InChIKeyJCDKRXVGKVXBJZ-SFHVURJKSA-O
XLogP1.52
TPSA72.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-fluorophenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one?
The IUPAC name of (4R)-4-(4-fluorophenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one (CID 135797904) is (4R)-4-(4-fluorophenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one.
What is the SMILES notation for (4R)-4-(4-fluorophenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one?
The canonical SMILES for (4R)-4-(4-fluorophenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one is Cc1ccc(NC2=[NH+][C@H](c3ccc(F)cc3)n3c(nc(C)cc3=O)N2)cc1.
What is the InChIKey of (4R)-4-(4-fluorophenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one?
The InChIKey is JCDKRXVGKVXBJZ-SFHVURJKSA-O. The full InChI is InChI=1S/C20H18FN5O/c1-12-3-9-16(10-4-12)23-19-24-18(14-5-7-15(21)8-6-14)26-17(27)11-13(2)22-20(26)25-19/h3-11,18H,1-2H3,(H2,22,23,24,25)/p+1/t18-/m0/s1.
What are the key properties of (4R)-4-(4-fluorophenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one?
(4R)-4-(4-fluorophenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one has a molecular weight of 364.40 g/mol, XLogP of 1.52, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-fluorophenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one is sourced from PubChem (CID 135797904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).